N-[4-(1H-pyrazol-1-yl)phenyl]-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 703856
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(Cc3c(Cn4nccc4)cccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccc1Cn1cccn1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H28N6O/c33-26(29-24-7-9-25(10-8-24)32-16-4-14-28-32)21-11-17-30(18-12-21)19-22-5-1-2-6-23(22)20-31-15-3-13-27-31/h1-10,13-16,21H,11-12,17-20H2,(H,29,33)
• InChIKey: CBFVTJURJYKUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-[2-(1H-pyrazol-1-ylmethyl)benzyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53752464
• LogD (pH = 7.4): 2.1919737
• Log P: 3.6602068
• 摩尔折射率: 143.1376 cm^3
• 极化性: 50.055317 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.63
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7